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- ChemComp-0VF: 4-{[(3S)-1-{7-[(3,4-dimethoxyphenyl)amino][1,3]thiazolo[5,4-d]pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0VF
NameName: 4-{[(3S)-1-{7-[(3,4-dimethoxyphenyl)amino][1,3]thiazolo[5,4-d]pyrimidin-5-yl}pyrrolidin-3-yl]carbamoyl}benzoic acid

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Chemical information

Composition
Formula: C25H24N6O5S / Number of atoms: 61 / Formula weight: 520.56 / Formal charge: 0
Others

4fyo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0VF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FYO
History
Create componentJul 10, 2012
Initial releaseJan 25, 2013
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(O)c1ccc(cc1)C(=O)NC5CCN(c2nc(c3ncsc3n2)Nc4ccc(OC)c(OC)c4)C5
CACTVS 3.370COc1ccc(Nc2nc(nc3scnc23)N4CC[CH](C4)NC(=O)c5ccc(cc5)C(O)=O)cc1OC
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)Nc2c3c(nc(n2)N4CCC(C4)NC(=O)c5ccc(cc5)C(=O)O)scn3

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SMILES CANONICAL

CACTVS 3.370COc1ccc(Nc2nc(nc3scnc23)N4CC[C@@H](C4)NC(=O)c5ccc(cc5)C(O)=O)cc1OC
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)Nc2c3c(nc(n2)N4CC[C@@H](C4)NC(=O)c5ccc(cc5)C(=O)O)scn3

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InChI

InChI 1.03InChI=1S/C25H24N6O5S/c1-35-18-8-7-16(11-19(18)36-2)27-21-20-23(37-13-26-20)30-25(29-21)31-10-9-17(12-31)28-22(32)14-3-5-15(6-4-14)24(33)34/h3-8,11,13,17H,9-10,12H2,1-2H3,(H,28,32)(H,33,34)(H,27,29,30)/t17-/m0/s1

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InChIKey

InChI 1.03GRGCZORIQMQMAN-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(3S)-1-{7-[(3,4-dimethoxyphenyl)amino][1,3]thiazolo[5,4-d]pyrimidin-5-yl}pyrrolidin-3-yl]carbamoyl}benzoic acid
OpenEye OEToolkits 1.7.64-[[(3S)-1-[7-[(3,4-dimethoxyphenyl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-4fyo:
Crystal structure of spleen tyrosine kinase complexed with N-{(S)-1-[7-(3,4-Dimethoxy-phenylamino)-thiazolo[5,4-d]pyrimidin-5-yl]-pyrrolidin-3-yl}-terephthalamic acid

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